(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-(octanoylamino)-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Systemtic Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-(octanoylamino)-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Openeye Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(octanoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CAS Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(1-oxooctylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(octanoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Traditional Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(caprylylamino)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid Formula: C32H55NO5 MolecularWeight: 533.7828

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C

Isomeric SMILES

CCCCCCCC(=O)N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)O)C

InChI

InChI=1S/C32H55NO5/c1-5-6-7-8-9-10-28(36)33-22-15-16-31(3)21(17-22)18-26(34)30-24-13-12-23(20(2)11-14-29(37)38)32(24,4)27(35)19-25(30)31/h20-27,30,34-35H,5-19H2,1-4H3,(H,33,36)(H,37,38)/t20-,21+,22+,23-,24+,25+,26-,27+,30+,31+,32-/m1/s1